1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}ethan-1-one

• ChemBase ID: 415122
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CN(C(c2nocc2)C)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CN(C(c1nocc1)C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C18H23N3O2/c1-13-6-7-17-15(11-13)5-4-9-21(17)18(22)12-20(3)14(2)16-8-10-23-19-16/h6-8,10-11,14H,4-5,9,12H2,1-3H3
• InChIKey: YIQQJQFGLOJZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}ethanone
• Synonyms: (1-isoxazol-3-ylethyl)methyl[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.539816
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.338746
• LogD (pH = 7.4): 2.69651
• Log P: 2.703654
• Molar Refractivity: 90.444 cm^3
• Polarizability: 34.388577 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.78
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4